The structural organization of N-methyl-2-pyrrolidone plus water mixtures: A densitometry, x-ray diffraction, and molecular dynamics study

被引：29

作者：

Usula, M. ^{[1
]}

Mocci, F. ^{[1
,2
]}

Marincola, F. Cesare ^{[1
]}

Porcedda, S. ^{[1
]}

Gontrani, L. ^{[3
,4
]}

Caminiti, R. ^{[4
]}

机构：

[1] Univ Cagliari, Dipartimento Sci Chim & Geol, I-09042 Monserrato, Italy

[2] Stockholm Univ, Dept Mat & Environm Chem, Arrhenius Lab, S-10691 Stockholm, Sweden

[3] CNR, Ist Struttura Mat, Area Ric Roma Tor Vergata, I-00133 Rome, Italy

[4] Univ Roma La Sapienza, Dipartimento Chim, I-00185 Rome, Italy

来源：

JOURNAL OF CHEMICAL PHYSICS | 2014年 / 140卷 / 12期

关键词：

VAPOR-LIQUID-EQUILIBRIA; TERT-BUTYL ALCOHOL; N-METHYLPYRROLIDONE; DIMETHYL-SULFOXIDE; ATOMIC CHARGES; ENERGY; SIMULATIONS; TEMPERATURE; SOLVATION; SYSTEM;

D O I：

10.1063/1.4869235

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A combined approach of molecular dynamics simulations, wide angle X-ray scattering experiments, and density measurements was employed to study the structural properties of N-methyl-2-pyrrolidone (NMP) + water mixtures over the whole concentration range. Remarkably, a very good agreement between computed and experimental densities and diffraction patterns was achieved, especially if the effect of the mixture composition on NMP charges is taken into account. Analysis of the intermolecular organization, as revealed by the radial and spatial distribution functions of relevant solvent atoms, nicely explained the density maximum observed experimentally. (c) 2014 AIP Publishing LLC.

引用

页数：10

共 59 条

[1] A new technique for the study of phase transitions by means of energy dispersive X-ray diffraction. Application to polymeric samples [J].

Albertini, VR ;

Bencivenni, L ;

Caminiti, R ;

Cilloco, F ;

Sadun, C .

JOURNAL OF MACROMOLECULAR SCIENCE-PHYSICS, 1996, B35 (02) :199-213

[2] ANALYSIS OF VELOCITY CROSS-CORRELATION AND PREFERENTIAL SOLVATION FOR THE SYSTEM N-METHYLPYRROLIDONE WATER AT 20-DEGREES-C [J].

AMBROSONE, L ;

DERRICO, G ;

SARTORIO, R ;

VITAGLIANO, V .

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1995, 91 (09) :1339-1344

[3]

[Anonymous], N METH 2 PYRR STOR H

[4] Structural characterization of complexes between iminodiacetate blocked on styrene-divinylbenzene matrix (Chelex 100 resin) and Fe(III), Cr(III), and Zn(II) in solid phase by energy-dispersive X-ray diffraction [J].

Atzei, D ;

Ferri, T ;

Sadun, C ;

Sangiorgio, P ;

Caminiti, R .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2001, 123 (11) :2552-2558

[5]

Bale H. D., 1968, Physics and Chemistry of Liquids, V1, P181, DOI 10.1080/00319106808083797

[6] X-ray powder diffraction structure reinvestigation of the α and β forms of cobalt phthalocyanine and kinetics of the α→β phase transition [J].

Ballirano, P ;

Caminiti, R ;

Ercolani, C ;

Maras, A ;

Orrù, MA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1998, 120 (49) :12798-12807

[7] A WELL-BEHAVED ELECTROSTATIC POTENTIAL BASED METHOD USING CHARGE RESTRAINTS FOR DERIVING ATOMIC CHARGES - THE RESP MODEL [J].

BAYLY, CI ;

CIEPLAK, P ;

CORNELL, WD ;

KOLLMAN, PA .

JOURNAL OF PHYSICAL CHEMISTRY, 1993, 97 (40) :10269-10280

[8] MOLECULAR-DYNAMICS WITH COUPLING TO AN EXTERNAL BATH [J].

BERENDSEN, HJC ;

POSTMA, JPM ;

VANGUNSTEREN, WF ;

DINOLA, A ;

HAAK, JR .

JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (08) :3684-3690

[9] Visualization of solvation structures in liquid mixtures [J].

Bergman, DL ;

Laaksonen, L ;

Laaksonen, A .

JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 1997, 15 (05) :301-+

[10] Temperature dependences of limiting activity coefficients and Henry's law constants for N-methylpyrrolidone, pyridine, and piperidine in water [J].

Bernauer, Milan ;

Dohnal, Vladimir .

FLUID PHASE EQUILIBRIA, 2009, 282 (02) :100-107

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